0
+ − 1
+ − 2 <!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.-->
+ − 3 <tool id="modelcreator" name="ModelCreator" version="1.1">
+ − 4 <description>create a QSAR model</description>
+ − 5 <command interpreter="bash"><![CDATA[../../ModelCreator
+ − 6 #if str( $i ) != '' and str( $i ) != 'None' :
+ − 7 -i "$i"
+ − 8 #end if
+ − 9 #if str( $o ) != '' and str( $o ) != 'None' :
+ − 10 -o "$o"
+ − 11 #end if
+ − 12 #if str( $type ) != '' and str( $type ) != 'None' :
+ − 13 -type "$type"
+ − 14 #end if
+ − 15 #if str( $kernel ) != '' and str( $kernel ) != 'None' :
+ − 16 -kernel "$kernel"
+ − 17 #end if
+ − 18 | tail -n 5
+ − 19 ]]></command>
+ − 20 <inputs>
+ − 21 <param name="i" label="input dat-file" optional="false" type="data" format="dat"/>
+ − 22 <param name="type" label="model type" optional="false" type="select">
+ − 23 <option value="MLR">MLR</option>
+ − 24 <option value="RR">RR</option>
+ − 25 <option value="PCR">PCR</option>
+ − 26 <option value="PLS">PLS</option>
+ − 27 <option value="OPLS">OPLS</option>
+ − 28 <option value="ALL">ALL</option>
+ − 29 <option value="KNN">KNN</option>
+ − 30 <option value="KPLS">KPLS</option>
+ − 31 <option value="KPCR">KPCR</option>
+ − 32 <option value="GP">GP</option>
+ − 33 <option value="LDA">LDA</option>
+ − 34 <option value="snB">snB</option>
+ − 35 <option value="nB">nB</option>
+ − 36 </param>
+ − 37 <param name="kernel" label="kernel type (in case of kernel-model)" optional="true" type="select">
+ − 38 <option value="none">none</option>
+ − 39 <option value="polynomial">polynomial</option>
+ − 40 <option value="rbf">rbf</option>
+ − 41 <option value="sigmoidal">sigmoidal</option>
+ − 42 </param>
+ − 43 </inputs>
+ − 44 <outputs>
+ − 45 <data name="o" format="mod"/>
+ − 46 </outputs>
+ − 47 <help>ModelCreator creates a QSAR model using an input data set as generated by InputReader.
+ − 48
+ − 49 The type of QSAR model to be used can be specified by '-type', the type of kernel-function (if any) can be chosen by '-kernel'. Optimization of model- and kernel-parmeters will be done automatically using cross-validation.
+ − 50
+ − 51 Output of this tool is a model-file that can be used by other QuEasy tools (e.g. FeatureSelector).</help>
+ − 52 </tool>
